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In order to realize the significant potential of optical materials such as metal halides, computational techniques which give accurate optical properties are needed, which can work hand-in-hand with experiments to generate high efficiency…
We establish new analytic and numerical results on a general class of rational operator Nevanlinna functions that arise e.g. in modelling photonic crystals. The capability of these dielectric nano-structured materials to control the flow of…
We describe an all-electron implementation of the Bethe-Salpeter equation (BSE) for the calculation of optical absorption spectra in the full-potential linearized augmented-plane-wave (FLAPW) method. So far, FLAPW implementations have…
Eigenvalues of a density matrix characterize well the quantum state's properties, such as coherence and entanglement. We propose a simple method to determine all the eigenvalues of an unknown density matrix of a finite-dimensional system in…
A new method for solving the Bethe-Salpeter equation is developed. It allows to find the Bethe-Salpeter amplitudes both in Minkowski and in Euclidean spaces and, as a by product, the light-front wave function. The method is valid for any…
To study the characteristic features of relativistic bound systems, the Bethe-Salpeter equation (BSE) for two equal mass spin 1/2 particles (like the deuteron) is solved in the cm-frame for a covariant separable interaction kernel. For that…
The Bethe-Salpeter equation (BSE) is currently the state of the art in the description of neutral electron excitations in both solids and large finite systems. It is capable of accurately treating charge-transfer excitations that present…
In this paper, we study and implement the structural iterative eigensolvers for the large-scale eigenvalue problem in the Bethe-Salpeter equation (BSE) based on the reduced basis approach via low-rank factorizations in generating matrices,…
An algorithm for determining crystal structures from diffraction data is described which does not rely on the usual Fourier-space formulations of atomicity. The new algorithm implements atomicity constraints in real-space, as well as…
We present a method for computing optical absorption spectra by means of a Bethe-Salpeter equation approach, which is based on a conserving linear response calculation for electron-hole coherences in the presence of an external…
Computing eigenvalues of very large matrices is a critical task in many machine learning applications, including the evaluation of log-determinants, the trace of matrix functions, and other important metrics. As datasets continue to grow in…
The Bethe-Salpeter equation (BSE) combined with the Green's function GW method has successfully transformed into a robust computational tool to describe light-matter interactions and excitation spectra for molecules, solids, and materials…
To solve the spinor-spinor Bethe-Salpeter equation in Euclidean space we propose a novel method related to the use of hyperspherical harmonics. We suggest an appropriate extension to form a new basis of spin-angular harmonics that is…
Eigenvalues are defined for any element of an algebra of observables and do not require a representation in terms of wave functions or density matrices. A systematic algebraic derivation based on moments is presented here for the harmonic…
Dielectric structures composed of many inclusions that manipulate light in ways the bulk materials cannot are commonly seen in the field of metamaterials. In these structures, each inclusion depends on a set of parameters such as location…
We consider PDE eigenvalue problems as they occur in two-dimensional photonic crystal modeling. If the permittivity of the material is frequency-dependent, then the eigenvalue problem becomes nonlinear. In the lossless case, linearization…
The scattering matrix, which quantifies the optical reflection and transmission of a photonic structure, is pivotal for understanding the performance of the structure. In many photonic design tasks, it is also desired to know how the…
Optical properties in solids, such as refractive index and absorption, hold vast applications ranging from solar panels to sensors, photodetectors, and transparent displays. However, first-principles computation of optical properties from…
We propose a new method to compute band structures of dispersive photonic crystals. It can treat arbitrarily frequency-dependent, lossy or lossless materials. The band structure problem is first formulated as the eigenvalue problem of an…
The complexity of condensed matter arises from emergent behaviors that cannot be understood by analyzing individual constituents in isolation. While traditional condensed-matter approaches-developed primarily for ideal crystalline…